基本情報
- CAS
2153-26-6- 標準SMILES
CC1=CCC(C(C)(C)OC=O)CC1- InChIKey
IPYLQIQMGUZFCK-UHFFFAOYSA-N- 分子式
- C11H18O2
- 平均分子量
- 182.26 g/mol
- 単同位体質量
- 182.13067981
概要
Alpha-Terpineol formate is a p-menthane monoterpenoid.
名称と識別子
- 優先名称
- Terpinyl formate
- IUPAC
- 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate
- 現地名
- α,α,4-トリメチル-3-シクロヘキセン-1-メタノールホルマート
- 英語名
- TERPINYL FORMATE
- 分子式
- C11H18O2
- 分子量
- 182.26
名称と別名
Terpinyl formate2153-26-6p-1-Menthen-8-yl formatealpha-Terpinyl formateP-Menth-1-en-8-yl formateFEMA No. 3052P-Menth-1-en-8-ol, formatep-menth-1-en-8-yl-formateGTJ0954O31EINECS 218-444-0alpha,alpha,4-Trimethyl-3-cyclohexene-1-methyl formateTERPINYL FORMATE [FHFI]
名称をさらに表示
ぎ酸α-テルピニルα,α,4-トリメチル-3-シクロヘキセン-1-メタノールホルマートぎ酸p-メンタ-1-エン-8-イルテルピニルフォ-メ-トFEMA 3052ALPHA TERPINYL FORMATEp-1-Menthen-8-ylformatep-menth-1-en-8-ylformatep-Menth-1-en-8-ylformiatFormic acid p-menth-1-en-8-yl esterTerpinyl formate, mixture of isomersp-menth-1-en-8-ol,formate(mixedisomers)TERPINYL FORMATE 97+% MIXTURE OF &
3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, formate.ALPHA.-TERPINYL FORMATEDTXSID208628493-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, formate3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, 1-formate3-CYCLOHEXENE-1-METHANOL, .ALPHA.,.ALPHA.,4-TRIMETHYL-, 1-3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, 1-formateRefChem:891482
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 216
実験および物理化学的性質
FragrancesFragrance Ingredient (Terpinyl formate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.987-0.993 (15.5 °C)
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
very slightly soluble in water
1 ml in 6 ml 60% alcohol (in ethanol)
Boiling Point
213.00 to 225.00 °C. @ 760.00 mm Hg
213-225 °C
Refractive Index1.467-1.473
Physical Descriptioncolourless liquid with a floral citrusy, tart, herbaceous odour
物理化学的性質
- 沸点
- 220 °C · 220 °C(lit.)
- 比重(密度)
- 0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
- FEMA
- 3052 · 3052 | TERPINYL FORMATE
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 18.2% (294 of 1619) of reports.
H412 (79.4%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1619 reports by companies from 4 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, formate
3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, formate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, formate: Environment tier I assessment
Hazard Classes and CategoriesAquatic Chronic 3 (79.4%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- OT0220000
- 毒性
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1976).
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, 1-formate: ACTIVE
応用分野
天然物の起源Reported present in Ceylon cardamom essential oil.
使用Terpinyl formate finds some use in Citrus-colognes, in support of Neroli notes, Lavender-Bergamot-notes, green notes, etc. It is also used in certain topnote compositions with Citrus oils and "green" materials.
調製方法
製造方法By cold formylation of terpineol, using formic-acetic anhydride (Arctander, 1969). Uses: In public use before the 1920s. Use in fragrances in the USA amounts to approximately 10001b/yr.
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